1-ethyl-8-(furan-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 677776
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)CCCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c1-2-26-21(28)25(11-4-6-18-5-3-10-23-15-18)20(27)22(26)8-12-24(13-9-22)16-19-7-14-29-17-19/h3,5,7,10,14-15,17H,2,4,6,8-9,11-13,16H2,1H3
• InChIKey: BHLKZJTWMQXVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(furan-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(furan-3-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-furylmethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0054827
• LogD (pH = 7.4): 0.8597323
• Log P: 1.7136421
• 摩尔折射率: 110.0167 cm^3
• 极化性: 42.32187 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.81
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6